N,2,3,5-tetramethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 509508
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(Cc1cc(no1)c1cnccc1)C)C
• Canonical SMILES: Cc1cc(N(Cc2onc(c2)c2cccnc2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H20N6O/c1-12-8-18(25-19(21-12)13(2)14(3)22-25)24(4)11-16-9-17(23-26-16)15-6-5-7-20-10-15/h5-10H,11H2,1-4H3
• InChIKey: PPHSFOLJNCSEIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3,5-tetramethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N,2,3,5-tetramethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N,2,3,5-tetramethyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4345572
• LogD (pH = 7.4): 2.450682
• Log P: 2.4508922
• 摩尔折射率: 110.2191 cm^3
• 极化性: 38.120502 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.76
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4